tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate

C24H29NO6 — CID 67405693

IUPACtert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OCC2CC(Oc3ccccc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-15-21(30-20-8-6-5-7-9-20)14-18(25)16-29-19-12-10-17(11-13-19)22(26)28-4/h5-13,18,21H,14-16H2,1-4H3
InChIKeyMYHZTLYGOZVUSE-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate

tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 67405693) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
PubChem CID67405693
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OCC2CC(Oc3ccccc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-15-21(30-20-8-6-5-7-9-20)14-18(25)16-29-19-12-10-17(11-13-19)22(26)28-4/h5-13,18,21H,14-16H2,1-4H3
InChIKeyMYHZTLYGOZVUSE-UHFFFAOYSA-N
XLogP4.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
CID 20737850
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71189053
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
CID 121372367
tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate
CID 67148483
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate (CID 67405693) is tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate is COC(=O)c1ccc(OCC2CC(Oc3ccccc3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is MYHZTLYGOZVUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-15-21(30-20-8-6-5-7-9-20)14-18(25)16-29-19-12-10-17(11-13-19)22(26)28-4/h5-13,18,21H,14-16H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67405693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).